============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 3 0.840 -8.166 108.536 30.620 -99.200 -91.000 PHE 7 1.000 -1.443 108.000 23.556 -99.200 -91.000 PHE 35 1.000 2.644 126.617 24.821 -99.200 -91.000 TRP 41 1.040 -3.211 114.632 21.372 -99.200 -91.000 TRP6 41 1.020 -5.347 115.172 22.167 -99.200 -91.000 PHE 42 1.000 3.548 109.566 26.141 -99.200 -91.000 TYR 51 0.840 21.166 129.589 32.005 -99.200 -91.000 PHE 61 1.000 32.545 126.014 17.691 -99.200 -91.000 TRP 66 1.040 31.855 113.690 17.907 -99.200 -91.000 TRP6 66 1.020 29.745 112.877 18.503 -99.200 -91.000 PHE 67 1.000 25.987 115.309 16.324 -99.200 -91.000 PHE 68 1.000 32.606 120.539 9.330 -99.200 -91.000 TRP 73 1.040 36.484 109.425 7.281 -99.200 -91.000 TRP6 73 1.020 38.438 109.711 5.998 -99.200 -91.000 PHE 74 1.000 30.408 108.832 8.516 -99.200 -91.000 TRP 75 1.040 28.298 114.980 3.050 -99.200 -91.000 TRP6 75 1.020 27.039 115.073 1.044 -99.200 -91.000 TYR 76 0.840 38.297 111.684 1.374 -99.200 -91.000 TRP 80 1.040 34.245 115.319 -2.151 -99.200 -91.000 TRP6 80 1.020 34.076 116.187 0.037 -99.200 -91.000 PHE 85 1.000 26.047 111.868 3.762 -99.200 -91.000 PHE 90 1.000 22.130 103.554 9.104 -99.200 -91.000 PHE 91 1.000 26.602 99.498 4.230 -99.200 -91.000 PHE 92 1.000 29.770 106.898 3.580 -99.200 -91.000 TYR 101 0.840 50.706 106.639 12.783 -99.200 -91.000 PHE 105 1.000 47.605 113.979 20.934 -99.200 -91.000 TRP 115 1.040 38.675 107.864 16.422 -99.200 -91.000 TRP6 115 1.020 39.906 107.958 18.425 -99.200 -91.000 PHE 120 1.000 40.014 119.454 21.900 -99.200 -91.000 PHE 121 1.000 36.478 120.088 17.466 -99.200 -91.000 PHE 123 1.000 37.920 115.133 27.887 -99.200 -91.000 TRP 127 1.040 34.704 115.160 30.628 -99.200 -91.000 TRP6 127 1.020 34.033 114.487 32.792 -99.200 -91.000 TRP 129 1.040 24.516 118.284 28.396 -99.200 -91.000 TRP6 129 1.020 23.492 119.889 27.026 -99.200 -91.000 TRP 130 1.040 29.095 115.919 35.277 -99.200 -91.000 TRP6 130 1.020 30.411 117.229 36.725 -99.200 -91.000 TYR 134 0.840 27.580 120.808 41.114 -99.200 -91.000 HIS 145 0.900 19.864 113.931 44.623 -99.200 -91.000 TRP 148 1.040 26.580 113.913 42.841 -99.200 -91.000 TRP6 148 1.020 28.619 114.899 42.098 -99.200 -91.000 PHE 150 1.000 25.963 113.521 31.399 -99.200 -91.000 TRP 155 1.040 32.839 103.900 35.153 -99.200 -91.000 TRP6 155 1.020 35.184 104.099 35.438 -99.200 -91.000 TRP 157 1.040 32.294 109.307 25.926 -99.200 -91.000 TRP6 157 1.020 33.087 111.168 27.126 -99.200 -91.000 PHE 162 1.000 38.244 110.379 25.173 -99.200 -91.000 TRP 171 1.040 45.500 108.184 20.715 -99.200 -91.000 TRP6 171 1.020 44.316 108.793 22.664 -99.200 -91.000 TYR 177 0.840 34.187 109.324 16.960 -99.200 -91.000 PHE 180 1.000 25.063 98.826 8.906 -99.200 -91.000 HIS 182 0.900 28.054 101.878 17.387 -99.200 -91.000 TRP 185 1.040 35.893 98.836 18.914 -99.200 -91.000 TRP6 185 1.020 35.214 98.773 21.167 -99.200 -91.000 PHE 189 1.000 36.286 95.169 24.516 -99.200 -91.000 HIS 193 0.900 39.161 92.142 25.225 -99.200 -91.000 PHE 197 1.000 26.211 86.523 26.064 -99.200 -91.000 TYR 198 0.840 32.268 81.978 29.012 -99.200 -91.000 PHE 201 1.000 32.970 93.962 37.847 -99.200 -91.000 HIS 202 0.900 28.179 91.741 28.656 -99.200 -91.000 PHE 208 1.000 22.800 96.264 38.805 -99.200 -91.000 TYR 210 0.840 18.124 91.354 30.184 -99.200 -91.000 PHE 216 1.000 10.786 105.141 34.284 -99.200 -91.000 HIS 219 0.900 7.835 105.009 39.963 -99.200 -91.000 PHE 229 1.000 -6.980 105.978 44.226 -99.200 -91.000 PHE 251 1.000 0.125 95.465 42.287 -99.200 -91.000 TRP 252 1.040 4.364 97.412 43.493 -99.200 -91.000 TRP6 252 1.020 4.762 95.779 41.859 -99.200 -91.000 TRP 254 1.040 -1.931 93.668 50.482 -99.200 -91.000 TRP6 254 1.020 -4.095 94.486 50.050 -99.200 -91.000 PHE 258 1.000 10.532 93.595 48.151 -99.200 -91.000 HIS 266 0.900 10.407 108.674 42.618 -99.200 -91.000 TRP 268 1.040 14.040 100.189 46.081 -99.200 -91.000 TRP6 268 1.020 15.405 98.333 46.326 -99.200 -91.000 TRP 271 1.040 21.762 104.279 44.468 -99.200 -91.000 TRP6 271 1.020 24.075 104.410 44.198 -99.200 -91.000 TRP 294 1.040 36.348 89.309 30.470 -99.200 -91.000 TRP6 294 1.020 36.638 89.879 32.713 -99.200 -91.000 TYR 295 0.840 36.200 78.764 28.530 -99.200 -91.000 TRP 297 1.040 39.184 86.665 36.046 -99.200 -91.000 TRP6 297 1.020 37.087 86.735 37.120 -99.200 -91.000 HIS 301 0.900 40.607 84.206 38.606 -99.200 -91.000